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4-Chloro-5-[(2-furylmethyl)sulfanyl]-2-methyl-3(2H)-pyridazinone
Cn1c(=O)c(c(cn1)SCc2ccco2)Cl
InChI=1S/C10H9ClN2O2S/c1-13-10(14)9(11)8(5-12-13)16-6-7-3-2-4-15-7/h2-5H,6H2,1H3
ROOKICZUZRVMAT-UHFFFAOYSA-N
CSID:2055119, http://www.chemspider.com/Chemical-Structure.2055119.html (accessed 20:47, Apr 23, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.78 (Adapted Stein & Brown method) Melting Pt (deg C): 153.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.5E-007 (Modified Grain method) Subcooled liquid VP: 1.74E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1000 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3291.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.871E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -8.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5139 Biowin2 (Non-Linear Model) : 0.0766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4587 (weeks-months) Biowin4 (Primary Survey Model) : 3.3768 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0687 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4877 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00232 Pa (1.74E-005 mm Hg) Log Koa (Koawin est ): 10.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00129 Octanol/air (Koa) model: 0.00598 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0446 Mackay model : 0.0938 Octanol/air (Koa) model: 0.324 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.2042 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.949 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.162663 E-17 cm3/molecule-sec Half-Life = 7.045 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5922 Log Koc: 3.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.505 (BCF = 3.2) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 3.73E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.515E+007 hours (1.048E+006 days) Half-Life from Model Lake : 2.744E+008 hours (1.143E+007 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00044 1.88 1000 Water 31.6 900 1000 Soil 68.4 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.21e+003 hr
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